Information card for entry 4077168

Structure parameters

• Formula: C30 H61 B10 K O8
• Calculated formula: C30 H61 B10 K O8
• SMILES: [K]12345([O]6CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC6)[O]1CCCC1.[CH]123[C]45(Cc6ccccc6C1)[BH]16[BH]789[H][BH2]9%102[BH]289[BH]8%11[BH]41([BH]678)[BH]15[BH]3%102[BH]9%111.O1CCCC1
• Title of publication: Synthesis, Structural Characterization, and Reactivity of ‘Carbons-Adjacent'nido- andarachno-Carborane Anions of the C2B10Systems and Their Metal Complexes
• Authors of publication: Zi, Guofu; Li, Hung-Wing; Xie, Zuowei
• Journal of publication: Organometallics
• Year of publication: 2002
• Journal volume: 21
• Journal issue: 24
• Pages of publication: 5415
• a: 26.977 ± 0.002 Å
• b: 12.8293 ± 0.001 Å
• c: 11.6629 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4036.5 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.1706
• Residual factor for significantly intense reflections: 0.0745
• Weighted residual factors for significantly intense reflections: 0.1917
• Weighted residual factors for all reflections included in the refinement: 0.2548
• Goodness-of-fit parameter for all reflections included in the refinement: 0.92
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No